6-(morpholine-4-carbonyl)-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidin-2-one

C20H21F3N6O5 — CID 155687147

IUPAC6-(morpholine-4-carbonyl)-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidin-2-one
SMILESC[C@@H](Nc1nc(=O)[nH]c2c1CN(C(=O)N1CCOCC1)C2)c1cc([N+](=O)[O-])cc(C(F)(F)F)c1
InChIInChI=1S/C20H21F3N6O5/c1-11(12-6-13(20(21,22)23)8-14(7-12)29(32)33)24-17-15-9-28(10-16(15)25-18(30)26-17)19(31)27-2-4-34-5-3-27/h6-8,11H,2-5,9-10H2,1H3,(H2,24,25,26,30)/t11-/m1/s1
InChIKeyJULHJXQLEPTGQG-LLVKDONJSA-N
MW482.42 g/mol
LogP2.64
Rot. Bonds4

About 6-(morpholine-4-carbonyl)-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidin-2-one

6-(morpholine-4-carbonyl)-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidin-2-one (PubChem CID 155687147) has the molecular formula C20H21F3N6O5 and a molecular weight of 482.42 g/mol. Its IUPAC name is 6-(morpholine-4-carbonyl)-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidin-2-one.

Molecular Properties

Compound Name6-(morpholine-4-carbonyl)-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidin-2-one
PubChem CID155687147
Molecular FormulaC20H21F3N6O5
Molecular Weight482.42 g/mol
Exact Mass482.15
IUPAC Name6-(morpholine-4-carbonyl)-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidin-2-one
SMILESC[C@@H](Nc1nc(=O)[nH]c2c1CN(C(=O)N1CCOCC1)C2)c1cc([N+](=O)[O-])cc(C(F)(F)F)c1
InChIInChI=1S/C20H21F3N6O5/c1-11(12-6-13(20(21,22)23)8-14(7-12)29(32)33)24-17-15-9-28(10-16(15)25-18(30)26-17)19(31)27-2-4-34-5-3-27/h6-8,11H,2-5,9-10H2,1H3,(H2,24,25,26,30)/t11-/m1/s1
InChIKeyJULHJXQLEPTGQG-LLVKDONJSA-N
XLogP2.64
TPSA133.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.42
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-(morpholine-4-carbonyl)-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[6-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-1,4,5,7-tetrahydropurin-8-yl]-morpholin-4-ylmethanone
CID 155686516
4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-(morpholine-4-carbonyl)-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidin-2-one
CID 155687407
(1-methoxycyclopropyl)-[7-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]imino-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]methanone
CID 166476224
(4-methoxyoxan-4-yl)-[7-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]imino-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]methanone
CID 166476605
[4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-3,4a,5,7a-tetrahydropyrrolo[3,2-d]pyrimidin-6-yl]-morpholin-4-ylmethanone
CID 167053466
2-methyl-6-morpholin-4-yl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one
CID 167432596
2-Methyl-6-morpholin-4-yl-4-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]pyrido[4,3-d]pyrimidin-7-one
CID 174209800
(2R)-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-methyl-6-morpholin-4-yl-2,3-dihydroimidazo[1,2-a]pyridine-8-carboxamide
CID 176408945
1-[2-(4-Fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine
CID 111312314
1-Ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-[(3-nitrophenyl)methyl]guanidine
CID 111312456
N-(3,5-dimethylphenyl)-1-hydroxy-6-(2-morpholin-4-ylethylimino)-5-nitropyridin-2-amine
CID 110172108
1-[2-(4-Fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide
CID 111312313

Frequently Asked Questions

What is the IUPAC name of 6-(morpholine-4-carbonyl)-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidin-2-one?
The IUPAC name of 6-(morpholine-4-carbonyl)-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidin-2-one (CID 155687147) is 6-(morpholine-4-carbonyl)-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidin-2-one.
What is the SMILES notation for 6-(morpholine-4-carbonyl)-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidin-2-one?
The canonical SMILES for 6-(morpholine-4-carbonyl)-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidin-2-one is C[C@@H](Nc1nc(=O)[nH]c2c1CN(C(=O)N1CCOCC1)C2)c1cc([N+](=O)[O-])cc(C(F)(F)F)c1.
What is the InChIKey of 6-(morpholine-4-carbonyl)-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidin-2-one?
The InChIKey is JULHJXQLEPTGQG-LLVKDONJSA-N. The full InChI is InChI=1S/C20H21F3N6O5/c1-11(12-6-13(20(21,22)23)8-14(7-12)29(32)33)24-17-15-9-28(10-16(15)25-18(30)26-17)19(31)27-2-4-34-5-3-27/h6-8,11H,2-5,9-10H2,1H3,(H2,24,25,26,30)/t11-/m1/s1.
What are the key properties of 6-(morpholine-4-carbonyl)-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidin-2-one?
6-(morpholine-4-carbonyl)-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidin-2-one has a molecular weight of 482.42 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(morpholine-4-carbonyl)-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidin-2-one is sourced from PubChem (CID 155687147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).